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DOE OSTI · 1298470

Materials Data on Zr(MnSn)6 by Materials Project

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Abstract

ZrMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Sn atoms to form distorted edge-sharing ZrSn8 hexagonal bipyramids. There are two shorter (2.94 Å) and six longer (3.12 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms.

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36 MATERIALS SCIENCEcrystal structureMn-Sn-ZrZr(MnSn)6

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2020-07-16. Materials Data on Zr(MnSn)6 by Materials Project. https://doi.org/10.17188/1298470

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